Structure of PDB 4uc1 Chain A Binding Site BS01

Receptor Information
>4uc1 Chain A (length=157) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNMDWALFLTFLAACGAPATTGALLKPDEWYDNLNKPWWNPPRWVFPLAW
TSLYFLMSLAAMRVAQLEGSGQALAFYAAQLAFNTLWTPVFFGMKRMATA
LAVVMVMWLFVAATMWAFFQLDTWAGVLFVPYLIWATATTGLNFEAMRLN
WNRPEAR
Ligand information
Ligand IDPP9
InChIInChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyFEDYMSUPMFCVOD-UJJXFSCMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C
ACDLabs 10.04O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C
OpenEye OEToolkits 1.5.0Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C
FormulaC34 H34 N4 O4
NamePROTOPORPHYRIN IX
ChEMBLCHEMBL1618319
DrugBank
ZINC
PDB chain4uc1 Chain A Residue 207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uc1 Crystal structures of translocator protein (TSPO) and mutant mimic of a human polymorphism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P18 A19 G22 A23 R43 F46 P47 W50 Y54 N84 W87 F92 T139
Binding residue
(residue number reindexed from 1)		P18 A19 G22 A23 R43 F46 P47 W50 Y54 N84 W87 F92 T139
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0042802 identical protein binding
GO:0046906 tetrapyrrole binding
Biological Process
GO:0033013 tetrapyrrole metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4uc1, PDBe:4uc1, PDBj:4uc1
PDBsum4uc1
PubMed25635101
UniProtQ9RFC8|TSPO_CERSP Tryptophan-rich sensory protein (Gene Name=tspO)

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